Stability and charge transfer ofB ordered structures

Qiang Wang, Long Qing Chen, James F. Annett

Research output: Contribution to journalArticle

70 Scopus citations

Abstract

The relative stability and charge-transfer behavior of (Formula presented)B ordered phases were investigated using the ab initio pseudopotential method. The total energies as well as the cohesive energies of four possible ordered structures of the (Formula presented)B were calculated at 0 K by relaxing both the unit-cell parameters and the local atomic positions. Among them, the one with the hexagonal symmetry was found to have the lowest total energy, and is thus the most stable structure. The amount of charge transfer between B and C was calculated and it was found that charge was transferred from the B to C atom in all four structures.

Original languageEnglish (US)
Pages (from-to)R2271-R2275
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume54
Issue number4
DOIs
StatePublished - Jan 1 1996

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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